2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one

C12H13ClN2O — CID 54439496

IUPAC2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one
SMILESCc1cc(C)c2c(=O)c(C)c(CCl)[nH]c2n1
InChIInChI=1S/C12H13ClN2O/c1-6-4-7(2)14-12-10(6)11(16)8(3)9(5-13)15-12/h4H,5H2,1-3H3,(H,14,15,16)
InChIKeyWNBSAKKZFFIFKT-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.59
Rot. Bonds1

About 2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one

2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one (PubChem CID 54439496) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one
PubChem CID54439496
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one
SMILESCc1cc(C)c2c(=O)c(C)c(CCl)[nH]c2n1
InChIInChI=1S/C12H13ClN2O/c1-6-4-7(2)14-12-10(6)11(16)8(3)9(5-13)15-12/h4H,5H2,1-3H3,(H,14,15,16)
InChIKeyWNBSAKKZFFIFKT-UHFFFAOYSA-N
XLogP2.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one?
The IUPAC name of 2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one (CID 54439496) is 2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one is Cc1cc(C)c2c(=O)c(C)c(CCl)[nH]c2n1.
What is the InChIKey of 2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one?
The InChIKey is WNBSAKKZFFIFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-6-4-7(2)14-12-10(6)11(16)8(3)9(5-13)15-12/h4H,5H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one?
2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one has a molecular weight of 236.70 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3,5,7-trimethyl-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 54439496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).